2-[2-amino-3-(1H-indol-3-yl)propanamido]acetic acid

• ChemBase ID: 102818
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)
• InChIKey: UYKREHOKELZSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]acetic acid
• IUPAC Traditional name: [2-amino-3-(1H-indol-3-yl)propanamido]acetic acid
• Synonyms: TRP-GLY

Database IDs

• CAS Number: 7360-09-0
• PubChem SID: 162091232
• PubChem CID: 263471

CALCULATED PROPERTIES

• Acid pKa: 3.7201495
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1942904
• LogD (pH = 7.4): -2.2863963
• Log P: -2.1933012
• Molar Refractivity: 69.0063 cm^3
• Polarizability: 27.980408 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02103159

Crystalline